2,3-Dimethyl-2H-indazol-6-amine hydrochloride

Introduction

CAS No. :	635702-60-2	MDL No. :	MFCD09258896
Formula :	C9H12ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DYTQJZDNKWQSLS-UHFFFAOYSA-N
M.W :	197.67	Pubchem ID :	46864001
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.33
TPSA :	43.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	1.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.252 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.452 mg/ml ; 0.00229 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.64 mg/ml ; 0.00324 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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